N-(3-((2-((4-(4-Acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino

Introduction

CAS No. :	1374640-70-6	MDL No. :	MFCD26793864
Formula :	C27H28F3N7O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUFOZJXAKZVRNJ-UHFFFAOYSA-N
M.W :	555.55	Pubchem ID :	57335384
Synonyms :		Chemical Name :	N-(3-((2-((4-(4-Acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.26
Num. rotatable bonds :	11
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	152.53
TPSA :	111.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.89
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	4.98
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	3.62

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.39
Solubility :	0.00225 mg/ml ; 0.00000405 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.02
Solubility :	0.000534 mg/ml ; 0.000000962 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.12
Solubility :	0.00000418 mg/ml ; 0.0000000075 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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